1,6-dimethoxy-4-(trifluoromethyl)isoquinoline

C12H10F3NO2 — CID 71005265

IUPAC1,6-dimethoxy-4-(trifluoromethyl)isoquinoline
SMILESCOc1ccc2c(OC)ncc(C(F)(F)F)c2c1
InChIInChI=1S/C12H10F3NO2/c1-17-7-3-4-8-9(5-7)10(12(13,14)15)6-16-11(8)18-2/h3-6H,1-2H3
InChIKeyGNHIGCBCRFNSLJ-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.27
Rot. Bonds2

About 1,6-dimethoxy-4-(trifluoromethyl)isoquinoline

1,6-dimethoxy-4-(trifluoromethyl)isoquinoline (PubChem CID 71005265) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 1,6-dimethoxy-4-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name1,6-dimethoxy-4-(trifluoromethyl)isoquinoline
PubChem CID71005265
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name1,6-dimethoxy-4-(trifluoromethyl)isoquinoline
SMILESCOc1ccc2c(OC)ncc(C(F)(F)F)c2c1
InChIInChI=1S/C12H10F3NO2/c1-17-7-3-4-8-9(5-7)10(12(13,14)15)6-16-11(8)18-2/h3-6H,1-2H3
InChIKeyGNHIGCBCRFNSLJ-UHFFFAOYSA-N
XLogP3.27
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-Dimethoxy-1-methylisoquinoline
CID 20725
6,7-Dimethoxyisoquinoline
CID 177578
4-(6-Methoxynaphthalen-2-yl)isoquinoline
CID 24754344
3-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539771
(3-Pyridylmethylene)tetrahydronaphthalene 13b
CID 6539772
4-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539798
(4-Pyridylmethylene)tetrahydronaphthalene 14b
CID 6539799
3-(5-Methoxy-1H-inden-2-yl)pyridine
CID 6540048
3-(6-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540049
3-(7-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540057
3-(6-Methoxynaphthalen-2-yl)pyridine
CID 11506923
7-Methoxyisoquinoline
CID 594375

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethoxy-4-(trifluoromethyl)isoquinoline?
The IUPAC name of 1,6-dimethoxy-4-(trifluoromethyl)isoquinoline (CID 71005265) is 1,6-dimethoxy-4-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 1,6-dimethoxy-4-(trifluoromethyl)isoquinoline?
The canonical SMILES for 1,6-dimethoxy-4-(trifluoromethyl)isoquinoline is COc1ccc2c(OC)ncc(C(F)(F)F)c2c1.
What is the InChIKey of 1,6-dimethoxy-4-(trifluoromethyl)isoquinoline?
The InChIKey is GNHIGCBCRFNSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-17-7-3-4-8-9(5-7)10(12(13,14)15)6-16-11(8)18-2/h3-6H,1-2H3.
What are the key properties of 1,6-dimethoxy-4-(trifluoromethyl)isoquinoline?
1,6-dimethoxy-4-(trifluoromethyl)isoquinoline has a molecular weight of 257.21 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethoxy-4-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 71005265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).